N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide

C22H31N5O3S — CID 110250804

IUPACN-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc(C3CC(=O)N(C(C)C)C3)cc(N(C)C)n2)cc1
InChIInChI=1S/C22H31N5O3S/c1-15(2)27-13-17(11-22(27)28)19-12-21(25(4)5)24-20(23-19)14-26(6)31(29,30)18-9-7-16(3)8-10-18/h7-10,12,15,17H,11,13-14H2,1-6H3
InChIKeyYDGFAGQRTNMQMC-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.40
Rot. Bonds7

About N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 110250804) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID110250804
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc(C3CC(=O)N(C(C)C)C3)cc(N(C)C)n2)cc1
InChIInChI=1S/C22H31N5O3S/c1-15(2)27-13-17(11-22(27)28)19-12-21(25(4)5)24-20(23-19)14-26(6)31(29,30)18-9-7-16(3)8-10-18/h7-10,12,15,17H,11,13-14H2,1-6H3
InChIKeyYDGFAGQRTNMQMC-UHFFFAOYSA-N
XLogP2.40
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide (CID 110250804) is N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2nc(C3CC(=O)N(C(C)C)C3)cc(N(C)C)n2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is YDGFAGQRTNMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-15(2)27-13-17(11-22(27)28)19-12-21(25(4)5)24-20(23-19)14-26(6)31(29,30)18-9-7-16(3)8-10-18/h7-10,12,15,17H,11,13-14H2,1-6H3.
What are the key properties of N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrimidin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110250804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).